Changes of local electronic structure of perfect (VO)2P2O7(100) surface in response to oxygen vacancy formation: effect of electron trapping

[1]  M. Witko,et al.  Electronic structure of vanadyl pyrophosphate: cluster model studies , 2001 .

[2]  F. Cavani,et al.  Relationship between structural/surface characteristics and reactivity in n-butane oxidation to maleic anhydride: The role of V3+ species , 2000 .

[3]  Gianfranco Pacchioni,et al.  Ab initio Theory of Point Defects in Oxide Materials: Structure, Properties, Chemical Reactivity , 2000 .

[4]  Henny J. M. Bouwmeester,et al.  Solid state aspects of oxidation catalysis , 2000 .

[5]  J. Védrine Partial oxidation reactions on phosphate-based catalysts , 2000 .

[6]  A. Stoneham,et al.  Modelling of silver adhesion on MgO(100) surface with defects , 2000 .

[7]  M. Azuma,et al.  Structural Study of the Quantum-Spin Chain Compound (VO)2P2O7 , 1999 .

[8]  E. Bordes,et al.  Influence of the nanostructure and morphology of (VO)2P2O7 on its catalytic reactivity , 1999 .

[9]  H. Papp,et al.  Investigation of the surface of vanadyl pyrophosphate catalysts , 1998 .

[10]  R. Nieminen,et al.  Convergence of supercell calculations for point defects in semiconductors: Vacancy in silicon , 1998 .

[11]  C. Pisani,et al.  The oxygen vacancy at the surface and in bulk MgO: An embedded-cluster study , 1997 .

[12]  A. Satsuma,et al.  Activity of surface species of (VO)2P2O7 in the oxidation of n-butane , 1997 .

[13]  K. Shima,et al.  Maleic anhydride by heterogeneous oxidation of n-butane , 1997 .

[14]  B. Grzybowska-Świerkosz Active centres on vanadia-based catalysts for selective oxidation of hydrocarbons , 1997 .

[15]  F. Cavani,et al.  The characterization of the surface properties of VPO-based catalysts by probe molecules , 1997 .

[16]  P. Gai A new structural transformation mechanism in catalytic oxides , 1997 .

[17]  Anna Maria Ferrari,et al.  Importance of Madelung potential in quantum chemical modeling of ionic surfaces , 1997, J. Comput. Chem..

[18]  Y. Schuurman,et al.  A comparison of steady-state and unsteady-state reaction kinetics of n-butane oxidation over VPO catalysts using a TAP-2 reactor system , 1997 .

[19]  S. Sundaresan,et al.  New precursors to vanadium phosphorus oxide catalysts , 1997 .

[20]  B. Kubias,et al.  In situ-electron spin resonance: a useful tool for the investigation of vanadium phosphate catalysts (VPO) under working conditions , 1996 .

[21]  M. Gillan,et al.  Modelling of oxide surfaces , 1996 .

[22]  W. Cheng Effect of compositions of promoted VPO catalysts on the selective oxidation of n-butane to maleic anhydride , 1996 .

[23]  S. Sundaresan,et al.  The effect of the phase composition of model VPO catalysts for partial oxidation of n-butane , 1996 .

[24]  M. Barteau Organic Reactions at Well-Defined Oxide Surfaces. , 1996, Chemical reviews.

[25]  P. Nguyen,et al.  Modeling of Extended Defects in the Vanadium Phosphate Catalyst for Butane Oxidation, (VO)2P2O7 , 1996 .

[26]  J. Haber,et al.  n-Butane oxidation on VPO catalysts. Influence of alkali and alkaline-earth metal ions as additions , 1996 .

[27]  G. Pacchioni,et al.  Electronic Structure of F and V Centers on the MgO Surface , 1995 .

[28]  S. Sundaresan,et al.  Evolution of the active surface of the vanadyl pyrophosphate catalysts , 1995 .

[29]  M. Misono,et al.  Redox processes of surface of vanadyl pyrophosphate in relation to selective oxidation ofn-butane , 1995 .

[30]  P. Gai,et al.  Solid-State Defect Mechanism in Vanadyl Pyrophosphate Catalysts: Implications for Selective Oxidation , 1995, Science.

[31]  Peter Politzer,et al.  Modern density functional theory: a tool for chemistry , 1995 .

[32]  P. Courtine,et al.  Dynamic description of the oxidation of n-butane on various faces of (VO)2P2O7 in terms of the crystallochemical model of active sites , 1993 .

[33]  Jordi Casanovas,et al.  Madelung fields from optimized point charges for ab initio cluster model calculations on ionic systems , 1993, J. Comput. Chem..

[34]  L. Riekert New developments in selective oxidation : edited by G. Centi and F. Trifiro; published by Elsevier Science Publishers, Amsterdam, 1990; xiv + 891 pp; price Dfl 385.00/U.S. $197.50 , 1991 .

[35]  J. Ziók̵owski Oxidation of butane and butene on the (100) face of (VO)2P2O7: A dynamic view in terms of the crystallochemical model of active sites , 1990 .

[36]  I. Mayer Bond orders and valences: Role of d-orbitals for hypervalent sulphur , 1987 .

[37]  J. Ziółkowski Crystallochemical model of active sites on oxide catalysts , 1986 .

[38]  M. Misono,et al.  Preparation of Vanadium–Phosphorus Mixed Oxide (P/V=1) Catalysts and Their Application to Oxidation of Butane to Maleic Anhydride , 1985 .

[39]  István Mayer,et al.  Charge, bond order and valence in the AB initio SCF theory , 1983 .